Density Functional Theory

Vakinformatie

Dit vak wordt gegeven door Frank de Proft en Paul Geerlings, en bestaat uit 4 delen (1. Basics of DFT 2. Computational DFT 3. Conceptual DFT 4. Time-dependant DFT). Het examen is mondeling met schriftelijke voorbereiding en bestaat uit 3 vragen.

Examenvragen

Morning

1. Give the definition of the exchange correlation functional, and describe the different levels of approximation (stress that the exact parts are larger than the approximated parts; LDA, GGA, meta GGA, hybrid)
2. What is the linear response functional, what is the chemical significance in conceptual DFT and explain the connection with TDDFT (how it is used for determining excitation energies)

Afternoon

1. Discuss the variational principle in the context of DFT and compare it to wave-function QM (discuss all 3 applications (HK, KS, TD))
2. Explain what is the response function and describe it in the context of conceptual DFT (support your answer with examples from the course notes and stress the LRF part by showing its connection with mesomeric and inductive effect)

Augustus 2022

1. Justify the use of the electron density as the central quality in quantum mechanics.
2. What is the exchange-correlation functional? Discuss the levels of approximations. Is there an analogue for TDDFT?
3. Compare Kohn-Sham and Hartree-Fock.